phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene

C26H26N5+ — CID 59092779

IUPACphenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene
SMILESC[N+]1=C(C2=NN(c3ccc(/N=N/c4ccccc4)cc3)CC2)C(C)(C)c2ccccc21
InChIInChI=1S/C26H26N5/c1-26(2)22-11-7-8-12-24(22)30(3)25(26)23-17-18-31(29-23)21-15-13-20(14-16-21)28-27-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3/q+1/b28-27+
InChIKeyPWJKHEQQFNNFKO-BYYHNAKLSA-N
MW408.53 g/mol
LogP6.37
Rot. Bonds4

About phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene

phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene (PubChem CID 59092779) has the molecular formula C26H26N5+ and a molecular weight of 408.53 g/mol. Its IUPAC name is phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene.

Molecular Properties

Compound Namephenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene
PubChem CID59092779
Molecular FormulaC26H26N5+
Molecular Weight408.53 g/mol
Exact Mass408.22
IUPAC Namephenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene
SMILESC[N+]1=C(C2=NN(c3ccc(/N=N/c4ccccc4)cc3)CC2)C(C)(C)c2ccccc21
InChIInChI=1S/C26H26N5/c1-26(2)22-11-7-8-12-24(22)30(3)25(26)23-17-18-31(29-23)21-15-13-20(14-16-21)28-27-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3/q+1/b28-27+
InChIKeyPWJKHEQQFNNFKO-BYYHNAKLSA-N
XLogP6.37
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene?
The IUPAC name of phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene (CID 59092779) is phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene.
What is the SMILES notation for phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene?
The canonical SMILES for phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene is C[N+]1=C(C2=NN(c3ccc(/N=N/c4ccccc4)cc3)CC2)C(C)(C)c2ccccc21.
What is the InChIKey of phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene?
The InChIKey is PWJKHEQQFNNFKO-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H26N5/c1-26(2)22-11-7-8-12-24(22)30(3)25(26)23-17-18-31(29-23)21-15-13-20(14-16-21)28-27-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3/q+1/b28-27+.
What are the key properties of phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene?
phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene has a molecular weight of 408.53 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[5-(1,3,3-trimethylindol-1-ium-2-yl)-3,4-dihydropyrazol-2-yl]phenyl]diazene is sourced from PubChem (CID 59092779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).